2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

C24H24ClFN6O2S — CID 3345604

About 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 3345604) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 3345604
• Molecular Formula: C24H24ClFN6O2S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CCN1C(=O)c1ccccc1F
• InChI: InChI=1S/C24H24ClFN6O2S/c1-16-14-31(10-11-32(16)23(34)18-7-2-3-8-19(18)26)21-12-20(25)29-24(30-21)35-15-22(33)28-13-17-6-4-5-9-27-17/h2-9,12,16H,10-11,13-15H2,1H3,(H,28,33)
• InChIKey: DPSHENABJZURFS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 3345604) is 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CCN1C(=O)c1ccccc1F.

What is the InChIKey of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is DPSHENABJZURFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-16-14-31(10-11-32(16)23(34)18-7-2-3-8-19(18)26)21-12-20(25)29-24(30-21)35-15-22(33)28-13-17-6-4-5-9-27-17/h2-9,12,16H,10-11,13-15H2,1H3,(H,28,33).

What are the key properties of 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?

2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 515.01 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 3345604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).